Re: [Wien] Super cell reg-LiMn2O4

[delamora]

I forget how to multiply...
It is "formula units" that should be taken into account and not primitive cells
With x=0.0125=1/16 would require a supercell of 8 (=2x2x2), that is 8 primitive 
cells, 16 formula units = 112 atoms

With x=0.01 = 1/100 => 100 formula units => 100*7 =700 atoms
  This could be done, but it requires a lot of computer time

So, if you do it with a 2x2x2 supercell you would have an approximation, but 
not a bad one.



LiMn1-x NdxO4
With x=0.125=1/8 would require a supercell of 8 (=2x2x2), that is 8 primitive 
cells, 16 formula units = 112 atoms

With x=0.01 = 1/100 = **1,200** => 1,400 atoms


LiMn1.99Nd0.01O4
This would require a supercell of 100 size, which would be very difficult to 
calculate due to its large size.
A larger doping would require a smaller supercell


   At present we are working on LiMn2O4 spinel Fd-3m.
Is it possible to run LiMn1.99Nd0.01O4 if so guide us in finding the order of 
super cell.

Thanks
Sundare
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Re: [Wien] Super cell reg-LiMn2O4

[delamora]

LiMn1-x NdxO4
With x=0.125=1/8 would require a supercell of 8 (=2x2x2), that is 8 primitive 
cells, 16 formula units = 112 atoms

With x=0.01 = 1/100 = **1,200** => 1,400 atoms


LiMn1.99Nd0.01O4
This would require a supercell of 100 size, which would be very difficult to 
calculate due to its large size.
A larger doping would require a smaller supercell


   At present we are working on LiMn2O4 spinel Fd-3m.
Is it possible to run LiMn1.99Nd0.01O4 if so guide us in finding the order of 
super cell.

Thanks
Sundare
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Re: [Wien] Super cell reg-LiMn2O4

[delamora]

LiMn1.99Nd0.01O4
This would require a supercell of 100 size, which would be very difficult to 
calculate due to its large size.
A larger doping would require a smaller supercell


   At present we are working on LiMn2O4 spinel Fd-3m.
Is it possible to run LiMn1.99Nd0.01O4 if so guide us in finding the order of 
super cell.

Thanks
Sundare
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[Wien] Super cell reg-LiMn2O4

[Murugan Sundareswari]

Dear Professor
   At present we are working on LiMn2O4 spinel
Fd-3m.
Is it possible to run LiMn1.99Nd0.01O4 if so guide us in finding the order
of super cell.

Thanks
Sundare
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Re: [Wien] Regarding Band structure error

[Peter Blaha]

The error says:   end of file of  /home/arvind/arvind.in1c

You should NEVER do calculations in your home-directory.

When you make a new session in w2web, you MUST always also create a 
directory and change into it.


When you create the next new session and you use again your 
home-directory, it will lead to crashes and unpredictable behavior due 
to mixing of files of different sessions.


Am 04.06.2019 um 03:00 schrieb Gavin Abo:
That in1c error should be due to a previously reported bug in version 
17.1 [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17353.html 
].  Since using the fixed band.pl and scf.pl files in the mailing list 
archive will not fix all the other problems with 17.1, I recommend that 
you use WIEN2k 18.2 as it has all the fixes and improvements mentioned 
on the WIEN2k updates webpage [ 
http://susi.theochem.tuwien.ac.at/reg_user/updates/ ].  You will also 
want to patch 18.2 based on past mailing list archive posts.  Some of 
them I have compiled in a README file at:


https://github.com/gsabo/WIEN2k-Patches/tree/master/18.2

On 6/3/2019 6:51 AM, Arvind Kumar wrote:

Dear Sir,
   I am running Wien2K 17.1 in my laptop (configured with 
ubuntu 18.4 with RAM 16GB). I am facing following error in band 
structure with all the compounds.

Commandline:*x lapw1 -band *

Program input is:*""*

forrtl: severe (24): end-of-file during read, unit 5, file 
/home/arvind/arvind.in1c
Image  PCRoutineLineSource
lapw1c 0046C05E  Unknown   Unknown  Unknown
lapw1c 0049F585  Unknown   Unknown  Unknown
lapw1c 00442690  parallel_mp_init_  75  
modules_tmp_.F
lapw1c 00416972  gtfnam_89  
gtfnam_tmp_.F
lapw1c 004331E9  MAIN__ 35  lapw1_tmp_.F
lapw1c 0040457E  Unknown   Unknown  Unknown
libc-2.27.so  14DD2EDC0B97  __libc_start_main  
   Unknown  Unknown
lapw1c 0040446A  Unknown   Unknown  Unknown
0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
error: command   /home/arvind/Wien2K/lapw1c lapw1.def   failed


Please suggest me accordingly.

with regards,
Dr. Arvind Kumar
Assistant Professor
Department of Physics
Atma Ram Sanatan Dharma College
(University of Delhi)
Dhaula Kuan, New Delhi-110021


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--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW: 
http://www.imc.tuwien.ac.at/tc_blaha- 


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